1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)imidazole-4-carbaldehyde

C19H16N2O3 — CID 88927692

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)imidazole-4-carbaldehyde
SMILESCc1ccc(-c2nc(C=O)cn2-c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C19H16N2O3/c1-13-2-4-14(5-3-13)19-20-15(12-22)11-21(19)16-6-7-17-18(10-16)24-9-8-23-17/h2-7,10-12H,8-9H2,1H3
InChIKeyKVNIZOCLFPAUEZ-UHFFFAOYSA-N
MW320.35 g/mol
LogP3.43
Rot. Bonds3

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)imidazole-4-carbaldehyde

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)imidazole-4-carbaldehyde (PubChem CID 88927692) has the molecular formula C19H16N2O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)imidazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)imidazole-4-carbaldehyde
PubChem CID88927692
Molecular FormulaC19H16N2O3
Molecular Weight320.35 g/mol
Exact Mass320.12
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)imidazole-4-carbaldehyde
SMILESCc1ccc(-c2nc(C=O)cn2-c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C19H16N2O3/c1-13-2-4-14(5-3-13)19-20-15(12-22)11-21(19)16-6-7-17-18(10-16)24-9-8-23-17/h2-7,10-12H,8-9H2,1H3
InChIKeyKVNIZOCLFPAUEZ-UHFFFAOYSA-N
XLogP3.43
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)imidazole-4-carbaldehyde?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)imidazole-4-carbaldehyde (CID 88927692) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)imidazole-4-carbaldehyde.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)imidazole-4-carbaldehyde?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)imidazole-4-carbaldehyde is Cc1ccc(-c2nc(C=O)cn2-c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)imidazole-4-carbaldehyde?
The InChIKey is KVNIZOCLFPAUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3/c1-13-2-4-14(5-3-13)19-20-15(12-22)11-21(19)16-6-7-17-18(10-16)24-9-8-23-17/h2-7,10-12H,8-9H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)imidazole-4-carbaldehyde?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)imidazole-4-carbaldehyde has a molecular weight of 320.35 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)imidazole-4-carbaldehyde is sourced from PubChem (CID 88927692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).